Information card for entry 1568427

Structure parameters

• Formula: C34 H31 O2 P Pd S
• Calculated formula: C34 H31 O2 P Pd S
• Title of publication: Mechanistic studies of the palladium-catalyzed S,O-ligand promoted C–H olefination of aromatic compounds
• Authors of publication: Naksomboon, Kananat; Gómez-Bengoa, Enrique; Mehara, Jaya; Roithová, Jana; Otten, Edwin; Fernández-Ibáñez, M. Ángeles
• Journal of publication: Chemical Science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 2943 - 2953
• a: 9.6976 ± 0.0005 Å
• b: 11.8942 ± 0.0007 Å
• c: 24.9749 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2880.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0164
• Residual factor for significantly intense reflections: 0.0155
• Weighted residual factors for significantly intense reflections: 0.038
• Weighted residual factors for all reflections included in the refinement: 0.0385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No